Molecule
ID:69779
General Information
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3
InChIKey
YERWBBMSDMSDKT-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)C(=O)OCC
Isomeric Smiles
C(=O)(C(=O)CCC)OCC
Calculated Properties
JChem
Acid pKa
18.132166
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9470139
LogD (pH = 7.4)
1.9470139
Log P
1.9470139
Molar Refractivity
36.7353
Polarizability
14.501429
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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